2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H40ClN3O2 — CID 110067435

IUPAC2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C29H40ClN3O2/c1-22(2)20-32-17-7-5-4-6-8-18-33(23(3)34)28-14-11-25(19-26(28)21-32)29(35)31-16-15-24-9-12-27(30)13-10-24/h9-14,19,22H,4-8,15-18,20-21H2,1-3H3,(H,31,35)
InChIKeyWTPMBSLPPKIHDF-UHFFFAOYSA-N
MW498.11 g/mol
LogP6.09
Rot. Bonds6

About 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067435) has the molecular formula C29H40ClN3O2 and a molecular weight of 498.11 g/mol. Its IUPAC name is 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID110067435
Molecular FormulaC29H40ClN3O2
Molecular Weight498.11 g/mol
Exact Mass497.28
IUPAC Name2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C29H40ClN3O2/c1-22(2)20-32-17-7-5-4-6-8-18-33(23(3)34)28-14-11-25(19-26(28)21-32)29(35)31-16-15-24-9-12-27(30)13-10-24/h9-14,19,22H,4-8,15-18,20-21H2,1-3H3,(H,31,35)
InChIKeyWTPMBSLPPKIHDF-UHFFFAOYSA-N
XLogP6.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.11
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066812
2-acetyl-N-(3-amino-3-oxopropyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067454
2-acetyl-N,10-bis(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070597
4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
CID 155993004
2-acetyl-N-[(4-chlorophenyl)methyl]-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074142
2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067441
2-acetyl-N-(cyclopropylmethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067422
2-acetyl-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067462
2-acetyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067460
2-acetyl-10-(2-methylpropyl)-N-[(3-piperidin-1-ylphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067397
2-acetyl-N-[(2-methoxyphenyl)methyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067408
(2S)-2-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]-4-methylpentanoic acid
CID 155992995

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067435) is 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is WTPMBSLPPKIHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O2/c1-22(2)20-32-17-7-5-4-6-8-18-33(23(3)34)28-14-11-25(19-26(28)21-32)29(35)31-16-15-24-9-12-27(30)13-10-24/h9-14,19,22H,4-8,15-18,20-21H2,1-3H3,(H,31,35).
What are the key properties of 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 498.11 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[2-(4-chlorophenyl)ethyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).